CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34219 (10772)

Formula C₁₂H₅Cl₅

MW 326.44

InChIKey GGMPTLAAIUQMIE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 1

XLogP3 0

XLogP 6.9

logP 6.6206

PSA 0

MR 76.928

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.56781

PM7_Total_Energy_ev -2875.43977

PM7_Electronic_Energy_ev -16931.63432

PM7_Dipole_Debye 2.31923

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.071

PM7_LUMO_Energy_ev -1.442

PM7_COSMO_Area_square_ang 274.94

PM7_COSMO_Volue_cubic_ang 314.69

PM7_Electron_Affinity_ev 1.442

PM7_Ionization_Energy_ev 10.071

PM7_Energy_Gap_ev 8.629

PM7_Global_Hardness_ev 4.3145

PM7_Global_Softness_ev 0.23177656738903696

PM7_Chemical_Potential_ev -5.7565

PM7_Electronigativity_ev 5.7565

PM7_Back_Donation_Energy_ev -1.078625

PM7_Electrophilicity_ev 3.840223925136169

OPENEYE_Name 1,2,3,4,5-pentachloro-6-phenyl-benzene

SMILES c1ccc(cc1)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl

Canonical_SMILES Clc1c(c2ccccc2)c(Cl)c(c(c1Cl)Cl)Cl

InChI 1/C12H5Cl5/c13-8-7(6-4-2-1-3-5-6)9(14)11(16)12(17)10(8)15/h1-5H

InChI_3D 1S/C12H5Cl5/c13-8-7(6-4-2-1-3-5-6)9(14)11(16)12(17)10(8)15/h1-5H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(2,3)(4,5)(8,9)(10,11)(13,14)(15,16)/rA:22nCCCCCCCCCCCCClClClClClHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;s7;s8;d9;d10s11;s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,5.0208,0;-1.7328,3.0066,0;1.7328,3.0066,0;-1.735,5.0105,0;1.735,5.0105,0;0,6.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates ChEBI34219

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34219.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34219.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34219.sdf

Formula	C₁₂H₅Cl₅
MW	326.44
InChIKey	GGMPTLAAIUQMIE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	1
XLogP3	0
XLogP	6.9
logP	6.6206
PSA	0
MR	76.928
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.56781
PM7_Total_Energy_ev	-2875.43977
PM7_Electronic_Energy_ev	-16931.63432
PM7_Dipole_Debye	2.31923
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.071
PM7_LUMO_Energy_ev	-1.442
PM7_COSMO_Area_square_ang	274.94
PM7_COSMO_Volue_cubic_ang	314.69
PM7_Electron_Affinity_ev	1.442
PM7_Ionization_Energy_ev	10.071
PM7_Energy_Gap_ev	8.629
PM7_Global_Hardness_ev	4.3145
PM7_Global_Softness_ev	0.23177656738903696
PM7_Chemical_Potential_ev	-5.7565
PM7_Electronigativity_ev	5.7565
PM7_Back_Donation_Energy_ev	-1.078625
PM7_Electrophilicity_ev	3.840223925136169
OPENEYE_Name	1,2,3,4,5-pentachloro-6-phenyl-benzene
SMILES	c1ccc(cc1)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl
Canonical_SMILES	Clc1c(c2ccccc2)c(Cl)c(c(c1Cl)Cl)Cl
InChI	1/C12H5Cl5/c13-8-7(6-4-2-1-3-5-6)9(14)11(16)12(17)10(8)15/h1-5H
InChI_3D	1S/C12H5Cl5/c13-8-7(6-4-2-1-3-5-6)9(14)11(16)12(17)10(8)15/h1-5H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(2,3)(4,5)(8,9)(10,11)(13,14)(15,16)/rA:22nCCCCCCCCCCCCClClClClClHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;s7;s8;d9;d10s11;s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,5.0208,0;-1.7328,3.0066,0;1.7328,3.0066,0;-1.735,5.0105,0;1.735,5.0105,0;0,6.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	ChEBI34219
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34219.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34219.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34219.sdf